Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
Philippe C Aeberhard1, J Samuel Arey1, I-Chun Lin1
1Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, U.K., Environmental Chemistry Modeling Laboratory and Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland, and Department of Chemical System Engineering, School of Engineering, University of Tokyo, Tokyo 113-8656, Japan.
Abstract:
Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Generalized Gradient Approximation (GGA) BLYP, thereby augmenting the existing library of DCACPs for the first- and second-row elements H, C, N, O, and rare gases. Three weakly bound complexes as well as elemental (orthorhombic) sulfur are used as test cases to evaluate the transferability of the DCACP to different chemical environments. It is found that the sulfur DCACP systematically improves the agreement of DFT-calculated weak interactions with respect to MP2 and CCSD(T) level results.
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